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January 28, 2026
C8H14
Datos Químicos de C8H14
ID
6213
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C8H14
Elemental Composition %
C: 36.3636363636364%
H: 63.6363636363636%
O: 0%
N: 0%
Weight
110.199
Programa de Cálculo
G16
SMILES
C[C@@H]1C=CC(C)(C)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14/c1-7-4-5-8(2,3)6-7/h4-5,7H,6H2,1-3H3/t7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DUDYIBGKPFJUEF-ZETCQYMHSA-N